N-(3,4-difluorophenyl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine

• ChemBase编号: 857774
• 分子式: C24H22F2N4
• 平均质量: 404.4550864
• 单一同位素质量: 404.18125316
• SMILES: C(#Cc1ccc(CN2CC(Nc3cc(c(cc3)F)F)CCC2)cc1)c1cncnc1
• Canonical SMILES: Fc1ccc(cc1F)NC1CCCN(C1)Cc1ccc(cc1)C#Cc1cncnc1
• InChI: InChI=1S/C24H22F2N4/c25-23-10-9-21(12-24(23)26)29-22-2-1-11-30(16-22)15-19-6-3-18(4-7-19)5-8-20-13-27-17-28-14-20/h3-4,6-7,9-10,12-14,17,22,29H,1-2,11,15-16H2
• InChIKey: NFKIJFHTVCDVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[4-(5-pyrimidinylethynyl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2744778
• LogD (pH = 7.4): 3.028192
• Log P: 4.137669
• 摩尔折射率: 111.0284 cm^3
• 极化性: 42.584072 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.76
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6